N,N-dimethyl-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzene-1-sulfonamide

• ChemBase编号: 599876
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: S(=O)(=O)(c1ccc(c2c(c3nnc(o3)C)cccc2)cc1)N(C)C
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H17N3O3S/c1-12-18-19-17(23-12)16-7-5-4-6-15(16)13-8-10-14(11-9-13)24(21,22)20(2)3/h4-11H,1-3H3
• InChIKey: IODMLWLYUAPNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzene-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzenesulfonamide
• 别名: N,N-dimethyl-2'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8031286
• LogD (pH = 7.4): 1.8031288
• Log P: 1.8031288
• 摩尔折射率: 103.6134 cm^3
• 极化性: 37.380013 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.59
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3